Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
RIFAXIMIN

RIFAXIMIN


ATC A07AA11
ATC D06AX11

METABOLISM
ANTIINFECTIVE AGENTS
GASTROINTESTINAL AGENTS
TREATMENT OF TRAVELERSÂ’ DIARRHEA
STRUCTURAL ANALOG OF RIFAMPIN
INHIBITION OF BACTERIAL RNA SYNTHESIS

ORAL

Cmax 4.33 NANOMOLAR (200 MG THREE TIMES DAILY 3 DAYS)

Tmax 0.8 HOUR

PPB 67.5 PERCENT

HT 1.8 HOUR

DNA-DEPENDANT RNA POLYMERASE BETA CHAIN

PDB 6BEE (CRYSTAL STRUCTURE OF VACV D13 IN COMPLEX WITH RIFAXIMIN)

LIGAND CODE = RXM (link to the list of PDB complexes)

Download experimental 3D coordinates of RXM with added hydrogens

Bacterial DNA-directed RNA polymerase UNIPROT P0A7Z4 rpoA

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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